ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate

C27H33NO6 — CID 101377353

IUPACethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H33NO6/c1-4-30-25(29)22-20(28(22)16-18-11-7-5-8-12-18)15-21-23(31-17-19-13-9-6-10-14-19)24-26(32-21)34-27(2,3)33-24/h5-14,20-24,26H,4,15-17H2,1-3H3/t20-,21+,22-,23-,24+,26+,28?/m0/s1
InChIKeyFJXICYBTQNWDLJ-PCMAJMPNSA-N
MW467.56 g/mol
LogP3.65
Rot. Bonds9

About ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate

ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate (PubChem CID 101377353) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate
PubChem CID101377353
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Nameethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H33NO6/c1-4-30-25(29)22-20(28(22)16-18-11-7-5-8-12-18)15-21-23(31-17-19-13-9-6-10-14-19)24-26(32-21)34-27(2,3)33-24/h5-14,20-24,26H,4,15-17H2,1-3H3/t20-,21+,22-,23-,24+,26+,28?/m0/s1
InChIKeyFJXICYBTQNWDLJ-PCMAJMPNSA-N
XLogP3.65
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate with MolForge

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Related Compounds

1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448649
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 102233412
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 11004172
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54680737
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448651

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate (CID 101377353) is ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate?
The InChIKey is FJXICYBTQNWDLJ-PCMAJMPNSA-N. The full InChI is InChI=1S/C27H33NO6/c1-4-30-25(29)22-20(28(22)16-18-11-7-5-8-12-18)15-21-23(31-17-19-13-9-6-10-14-19)24-26(32-21)34-27(2,3)33-24/h5-14,20-24,26H,4,15-17H2,1-3H3/t20-,21+,22-,23-,24+,26+,28?/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate?
ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate is sourced from PubChem (CID 101377353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).